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Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
CsMoO2F3 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to two equivalent O2- and six equivalent F1- atoms. Both Cs–O bond lengths are 3.19 Å. There are four shorter (3.25 Å) and two longer (3.40 Å) Cs–F bond lengths. Mo6+ is bonded to two equivalent O2- and four F1- atoms to form distorted corner-sharing MoO2F4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Mo–O bond lengths are 1.73 Å. There are two shorter (1.95 Å) and two longer (2.18 Å) Mo–F bond lengths. O2- is bonded in a single-bond geometry to one Cs1+ and one Mo6+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Mo6+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one Mo6+ atom.